Materials id 571621 / Ba3Na2(CN2)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-571621-band.png

Phonon DOS

../../_images/mp-571621-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571621-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     6.2808280600000002,     0.0000000000000000,    -0.0058815400000000 ] # a
- [     0.0000000000000000,     9.9998608600000001,     0.0000000000000000 ] # b
- [    -6.1627872000000004,     0.0000000000000000,    16.5883256599999989 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.4150347200000000,  0.3194386700000000,  0.6541664900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.1056084300000000,  0.1276843300000000,  0.8563790100000001 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7680584100000000,  0.3108142500000000,  0.0067070000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5849652800000000,  0.6805613300000000,  0.3458335100000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.7680584100000000,  0.1891857500000000,  0.5067070000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.8943915700000000,  0.6276843300000000,  0.6436209899999999 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.2319415900000000,  0.6891857500000000,  0.9932930000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.2319415900000000,  0.8108142500000000,  0.4932930000000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.8943915700000000,  0.8723156700000000,  0.1436209900000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.5849652800000000,  0.8194386700000000,  0.8458335100000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.4150347200000000,  0.1805613300000000,  0.1541664900000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.1056084300000000,  0.3723156700000000,  0.3563790100000000 ]
  mass: 137.327000
- symbol: Na # 13
  coordinates: [  0.3930124100000000,  0.4786292300000000,  0.8310374400000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.6069875900000000,  0.9786292300000000,  0.6689625600000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.1052816300000000,  0.5231670700000000,  0.1701121000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1052816300000000,  0.9768329300000000,  0.6701121000000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.3930124100000000,  0.0213707700000000,  0.3310374400000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.8947183700000000,  0.4768329300000000,  0.8298879000000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.8947183700000000,  0.0231670700000000,  0.3298879000000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.6069875900000000,  0.5213707700000000,  0.1689625600000000 ]
  mass: 22.989769
- symbol: C  # 21
  coordinates: [  0.5603786500000000,  0.3259995200000000,  0.3090857300000000 ]
  mass: 12.010700
- symbol: C  # 22
  coordinates: [  0.4396213500000000,  0.8259995200000000,  0.1909142700000000 ]
  mass: 12.010700
- symbol: C  # 23
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: C  # 24
  coordinates: [  0.4396213500000000,  0.6740004800000000,  0.6909142700000001 ]
  mass: 12.010700
- symbol: C  # 25
  coordinates: [  0.7430557400000000,  0.8953179800000000,  0.4976256400000000 ]
  mass: 12.010700
- symbol: C  # 26
  coordinates: [  0.9557691300000000,  0.2220989200000000,  0.2000552600000000 ]
  mass: 12.010700
- symbol: C  # 27
  coordinates: [  0.9557691300000000,  0.2779010800000000,  0.7000552600000000 ]
  mass: 12.010700
- symbol: C  # 28
  coordinates: [  0.2569442600000000,  0.1046820200000000,  0.5023743600000000 ]
  mass: 12.010700
- symbol: C  # 29
  coordinates: [  0.7430557400000000,  0.6046820200000000,  0.9976256400000000 ]
  mass: 12.010700
- symbol: C  # 30
  coordinates: [  0.2569442600000000,  0.3953179800000000,  0.0023743600000000 ]
  mass: 12.010700
- symbol: C  # 31
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 12.010700
- symbol: C  # 32
  coordinates: [  0.0442308700000000,  0.7220989200000000,  0.2999447400000000 ]
  mass: 12.010700
- symbol: C  # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.0442308700000000,  0.7779010800000000,  0.7999447400000000 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.5603786500000000,  0.1740004800000000,  0.8090857299999999 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: N  # 37
  coordinates: [  0.2738935200000000,  0.3785639600000000,  0.9354048800000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.8455598000000000,  0.1737536900000000,  0.6757329900000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.0670544400000000,  0.3828722800000000,  0.5108923100000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.6096485500000000,  0.0778122100000000,  0.0538601900000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.9329455600000000,  0.6171277200000000,  0.4891076900000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.9308935500000000,  0.6204403500000000,  0.2725559600000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.0670544400000000,  0.1171277200000000,  0.0108923100000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.5569602800000000,  0.9239200800000000,  0.2235527900000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.3259187400000000,  0.7752810600000000,  0.6621031200000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.4430397200000000,  0.0760799200000000,  0.7764472100000001 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.2393278600000000,  0.4190810200000000,  0.0688603800000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.0691064500000000,  0.1204403500000000,  0.2274440400000000 ]
  mass: 14.006700
- symbol: N  # 49
  coordinates: [  0.4430397200000000,  0.4239200800000000,  0.2764472100000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.6096485500000000,  0.4221877900000000,  0.5538601900000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.9308935500000000,  0.8795596500000000,  0.7725559600000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.9329455600000000,  0.8828722800000000,  0.9891076900000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.1544402000000000,  0.8262463100000000,  0.3242670100000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.7261064800000000,  0.6214360400000000,  0.0645951200000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.5569602800000000,  0.5760799200000000,  0.7235527899999999 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.6740812600000000,  0.2247189400000000,  0.3378968800000000 ]
  mass: 14.006700
- symbol: N  # 57
  coordinates: [  0.0691064500000000,  0.3795596500000000,  0.7274440400000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.3903514500000000,  0.9221877900000000,  0.9461398100000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.3259187400000000,  0.7247189400000000,  0.1621031200000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.6740812600000000,  0.2752810600000000,  0.8378968800000000 ]
  mass: 14.006700
- symbol: N  # 61
  coordinates: [  0.2393278600000000,  0.0809189800000000,  0.5688603800000001 ]
  mass: 14.006700
- symbol: N  # 62
  coordinates: [  0.7606721400000001,  0.5809189800000000,  0.9311396199999999 ]
  mass: 14.006700
- symbol: N  # 63
  coordinates: [  0.3903514500000000,  0.5778122100000000,  0.4461398100000000 ]
  mass: 14.006700
- symbol: N  # 64
  coordinates: [  0.8455598000000000,  0.3262463100000000,  0.1757329900000000 ]
  mass: 14.006700
- symbol: N  # 65
  coordinates: [  0.7261064800000000,  0.8785639600000000,  0.5645951200000000 ]
  mass: 14.006700
- symbol: N  # 66
  coordinates: [  0.2738935200000000,  0.1214360400000000,  0.4354048800000000 ]
  mass: 14.006700
- symbol: N  # 67
  coordinates: [  0.7606721400000001,  0.9190810200000000,  0.4311396200000000 ]
  mass: 14.006700
- symbol: N  # 68
  coordinates: [  0.1544402000000000,  0.6737536900000000,  0.8242670100000000 ]
  mass: 14.006700
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license